2-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 669180
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2CCc3c(ncnc3CC2)NCCO)Oc2c(C1)cccc2
• Canonical SMILES: OCCNc1ncnc2c1CCN(CC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-10-7-20-18-14-5-8-23(9-6-15(14)21-12-22-18)19(25)17-11-13-3-1-2-4-16(13)26-17/h1-4,12,17,24H,5-11H2,(H,20,21,22)
• InChIKey: YRXZEBRHIVZHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[7-(2,3-dihydro-1-benzofuran-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
• 别名: 2-{[7-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.332738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6669345
• LogD (pH = 7.4): 0.72153807
• Log P: 0.7222817
• 摩尔折射率: 98.8396 cm^3
• 极化性: 36.906967 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.69
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 4